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Furfuryl Pentanoate
CAS: 36701-01-6 | C10H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36701-01-6
Molecular Formula:
C10H14O3
Molecular Mass:
182.22 g/mol
Names and Synonyms:
Furfuryl Pentanoate
Pentanoic acid, 2-furanylmethyl ester
Furfuryl valerate
Furfuryl pentanoate
Oxaromate 884
Identifiers:
SMILES:
CCCCC(=O)OCc1ccco1
InChI:
InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3
Key Properties
Boiling Point
228 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.219 g/mol | RDKit | |
| 182.094294308 g/mol | RDKit | |
| 213.142 g/mol | chempirical lib | |
| Boiling Point | 228 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1OC=CC1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HRYAVTBTUKVHBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Furfuryl pentanoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| 12 | chempirical lib | |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| 6 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| 26.3 Ų | chempirical lib | |
| LogP | 2.513000000000001 | RDKit |
| 2.513 | RDKit | |
| 2.27 | chempirical lib | |
| Molar Refractivity | 48.02900000000003 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| 0.67 | chempirical lib |
Related Molecules
Other compounds with formula C10H14O3
